| 摘要 |
<p><P>PROBLEM TO BE SOLVED: To provide a biodegradability prediction system for performing biodegradability prediction of high hitting rate by a correlation formula adaptable to various structural formulae. <P>SOLUTION: The biodegradability prediction system performs, regarding a plurality of pre-selected chemical materials of known biodegradability, multiple regression for X<SB>n</SB>values and F values of the chemical materials of known biodegradability based on the following specific descriptor using an identification formula (1): F=Σa<SB>n</SB>X<SB>n</SB>+C, thus calculating a coefficient a<SB>n</SB>value and a constant C to decide a correlation formula, obtains an F value from X<SB>n</SB>for the specific descriptor of the chemical material of known biodegradability based on the correlation formula, and compares it with a boundary value to predict the biodegradability of the chemical material. As the specific descriptor, a physiochemical parameter of a chemical material, at least a constant derived from molecular mass is selected. As a partial structure of the chemical material, as a partial structure for improving biodegradability, at least a partial structure represented by (partial structure group 1) is selected. As a partial structure for degrading biodegradability, at least a partial structure represented by (partial structure group 2) is selected. In the (partial structure group 1) and the (partial structure group 2), (A) represents every element excluding hydrogen. <P>COPYRIGHT: (C)2008,JPO&INPIT</p> |
